Doping effect on thermoelectric properties of MoS₂

2012/12/14 by Huaihong Guo, Guo, Huaihong, Teng Yang +4
Materials Science · #Advanced Thermoelectric Materials and Devices #Machine Learning in Materials Science #2D Materials and Applications

paper · doi:10.48550/arxiv.1212.3394

Abstract

We systematically study thermoelectric properties of layered MoS₂ by doping, based on Boltzmann transport theory and first-principles calculations. We obtain optimal doping region (around 10¹⁹ cm^-3) by looking closely to the temperature and doping level dependent thermopower, electrical conductivity, power factor (PF) and ultimately figure of merit (ZT) coefficient along in-plane and cross-plane directions. MoS₂ has a vanishingly small anisotropy of thermopower but a big anisotropy of electrical conductivity and electronic thermal conductivity in optimal doping region. κ_e is comparable to κ_l in the plane while κ_l dominates over κ_e across the plane. ZT can reach as high as 0.3 at around 700 K. In-plane direction is demonstrated to be more preferable for thermoelectric applications of MoS₂ by doping.

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